Publication
The Journal of Chemical Physics
Paper

Interaction energies for low-lying electronic states of NaH and NaH -: Scattering of H- by alkali atoms

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Abstract

Extensive ab initio configuration interaction calculations have been performed for the seven lowest states of NaH and the four lowest 2∑ states of NaH-. Representative potential well parameters Re and De for the X 1∑, A 1∑, and C 1∑ states of NaH are 3.558 a o, 1.922 eV; 5.992 ao, 1.239 eV; and 11.88 ao, 0.787 eV, respectively. From the NaH- calculations, the adiabatic molecular electron affinity of NaH is found to be 0.373 eV. The molecular calculations on the low-lying states of NaH- allow us to predict that the mechanism for low energy electron loss in the H-+Na→H°+ ... reaction is primarily due to interactions with the H°+Na- charge transfer state. Cross sections are presented fo the H-+Na, K, Rb, and Cs electron loss reactions. © 1980 American Institute of Physics.

Date

14 Jul 2008

Publication

The Journal of Chemical Physics

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